Computational Materials Science: Modeling Materials

Predict and understand materials properties from atomistic simulations with powerful computational chemistry tools in the ADF Modeling Suite. The molecular and periodic DFT, semi-empirical approaches and reactive MD modules are easy to use from the integrated graphical interface so you can study,  at various levels of sophistication, the molecular and bulk properties of systems ranging from a few to a million atoms.

A webinar in 2017 highlighted recent papers and new capabilities for materials modeling (see slides and video), focusing for modeling properties of nanoparticles, batteries, and organic electronics.

ReaxFF Na graphene battery

Key features and benefits:

  • Build clusters, nanotubes, surfaces and bulk (including MOFs & COFs)
  • Visualize PDOS, LDOS, band structures, fat bands, crystal orbitals, QTAIM, potentials, etc.
  • Use same basis sets for molecular and periodic DFT
  • Interface to Quantum ESPRESSO plane wave code
  • Accurate relativistic treatment; all elements; modern xc functionals
  • Proper 2D representation with DFT(B)
  • Insights from bonding analysis, many spectroscopic properties
  • DFTB: electronic parameters for most elements, TD-DFTB
  • Prof. Grimme’s GFN-xTB method highly efficient quantum tight-binding accuracy for elements up to  Z = 86.
  • ReaxFF: parametrization, accelerated MD, thermal conductivity with NEMD
  • Molecule gun: deposit molecules on surfaces (ALD, CVD)
  • Ease of use: same binary and GUI for all codes, scripting tools
Try the Amsterdam Modeling Suite

New Sputtering

Sputtering atoms from a SiO2 surface for sputtering deposition. This can be done with all the tools in the Amsterdam Modeling Suite and requires the following steps

A sputtering tutorial is work in progress.

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Crystal orbital linear combinations

New Perovskite band gaps, DOS and COOP

This tutorial illustrates how the analysis of density of states (DOS) and crystal-orbital overlap populations (COOP) provides insights about the nature of chemical bonding within crystalline materials. This also reveals starting points for a systematic tuning of the band gap in such crystals which is of paramount importance for photoelectric and optoelectronic applications.


Tutorial: COOP analysis of a perovskite band structure